Structural features and the microscopic dynamics of the three-component Zr47Cu46Al7 system: Equilibrium melt, supercooled melt, and amorphous alloy

Abstract

The structural and dynamic properties of the three-component Zr₄₇Cu₄₆Al₇ system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr₄₇Cu₄₆Al₇ system, which is found to be T_c ≈ 750 K. It is found that the bulk amorphous Zr₄₇Cu₄₆Al₇ alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C̃_L(k, ω)) and transverse (C̃_T(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr₄₇Cu₄₆Al₇ system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C̃_L(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C̃_T(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.